[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate

C30H47F3O3 — CID 91738490

About [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate

[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate (PubChem CID 91738490) has the molecular formula C30H47F3O3 and a molecular weight of 512.70 g/mol. Its IUPAC name is [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate
• PubChem CID: 91738490
• Molecular Formula: C30H47F3O3
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.35
• IUPAC Name: [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(OC(=O)C(F)(F)F)c(C)c2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
• InChI: InChI=1S/C30H47F3O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-29(7)18-16-25-24(6)26(19-23(5)27(25)36-29)35-28(34)30(31,32)33/h19-22H,8-18H2,1-7H3
• InChIKey: BXRREPKFSOBBEK-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate (CID 91738490) is [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate is Cc1cc(OC(=O)C(F)(F)F)c(C)c2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2.

What is the InChIKey of [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate?

The InChIKey is BXRREPKFSOBBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47F3O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-29(7)18-16-25-24(6)26(19-23(5)27(25)36-29)35-28(34)30(31,32)33/h19-22H,8-18H2,1-7H3.

What are the key properties of [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate?

[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate has a molecular weight of 512.70 g/mol, XLogP of 9.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91738490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).